MMsINC Database Search


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MMsINC code: MMs00099623

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

O=C1N(\N=C\c2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C17H11N3O2/c21-16-13-6-1-2-7-14(13)17(22)20(16)19-10-11-9-18-15-8-4-3-5-12(11)15/h1-10,18H/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0848 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.23177	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.000348003	Sterimol/B1: 2.11968	Sterimol/B2: 2.22348	Sterimol/B3: 2.5549
Sterimol/B4: 6.98088	Sterimol/L: 16.3162

Surface and Volume Properties
Accessible surface: 512.667	Positive charged surface: 261.415	Negative charged surface: 245.158	Volume: 267.25
Hydrophobic surface: 363.327	Hydrophilic surface: 149.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.